8F0F
HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-12-11 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.419, 86.235, 46.075 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.720 - 1.290 |
| R-factor | 0.1331 |
| Rwork | 0.132 |
| R-free | 0.16260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6vod |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.926 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (4.064 Datablock id: mmcif_pdbx.dic) |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.340 |
| High resolution limit [Å] | 1.290 | 2.780 | 1.290 |
| Rmerge | 0.052 | 0.032 | 0.639 |
| Rmeas | 0.057 | 0.035 | 0.739 |
| Rpim | 0.021 | 0.013 | 0.358 |
| Total number of observations | 382089 | ||
| Number of reflections | 56469 | 6199 | 4077 |
| <I/σ(I)> | 14.5 | ||
| Completeness [%] | 95.4 | 99.4 | 69.8 |
| Redundancy | 6.8 | 7 | 3.6 |
| CC(1/2) | 0.997 | 0.704 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 0.65 M NaCl, 0.1 M Sodium Acetate, pH 6.0 |
